[Pw_forum] errors testing espresso 5.4.0

[Filippo SPIGA]

Dear Fabricio,

are you running these tests manually or via test-suite?

Well, the error messages are quite clear so it is a matter of investigate if these are repsoducible. We are tracking bugs in a very "amateurial way" at the moment but we will look into it.

Thanks for reporting 

On Sep 3, 2016, at 1:50 AM, Fabricio Cannini <fcannini at gmail.com> wrote:
> Hello there
> 
> I'm facing errors in a few tests of espresso 5.4.0.
> I'm compiling it a centos 6.x machine in the following manner:
> =====================================================================
> FC = intel 15.0
> MPI = impi 5.0
> BLAS/LAPACK = mkl 11.2
> FFT = fftw 3.3.5
> 
> BLAS_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core"
> LAPACK_LIBS="-lmkl_core"
> FFT_LIBS="-lfftw3"
> FFLAGS="-O2 -assume byterecl -g -traceback -fpe0 -CB -openmp"
> MPIF90=mpiifort
> 
> ./configure --enable-openmp --enable-parallel --without-scalapack
> 
> make pw cp ph neb epw
> =====================================================================
> 
> 
> When running the pw tests, some of those fail no matter how many mpi 
> processes I use.
> 
> 'pw_b3lyp/b3lyp-h2o.in' and 'pw_b3lyp/b3lyp-O.in' fail with the error 
> message:
> ---------------------------
> forrtl: severe (408): fort: (2): Subscript #1 of the array CORR has 
> value 12 which is greater than the upper bound of 10
> 
> Image              PC                Routine            Line 
> Source
> pw.x               00000000016F0EF0  Unknown               Unknown  Unknown
> pw.x               0000000000D7B085  funct_mp_set_dft_         597 
> funct.f90
> pw.x               0000000000D79837  funct_mp_enforce_         723 
> funct.f90
> pw.x               0000000000E2E054  read_pseudo_mod_m         101 
> read_pseudo.f90
> pw.x               00000000006EA301  iosys_                   1444 
> input.f90
> pw.x               00000000004080B9  run_pwscf_                 63 
> run_pwscf.f90
> pw.x               0000000000407FBD  MAIN__                     30 
> pwscf.f90
> pw.x               0000000000407F1E  Unknown               Unknown  Unknown
> libc.so.6          00000034F221ED1D  Unknown               Unknown  Unknown
> pw.x               0000000000407E29  Unknown               Unknown  Unknown
> ---------------------------
> 
> 
> 'pw_uspp/uspp-hyb-g.in' fails with the error message:
> ---------------------------
> forrtl: severe (408): fort: (2): Subscript #1 of the array DSPHER has 
> value 1 which is greater than the upper bound of 0
> 
> Image              PC                Routine            Line 
> Source
> pw.x               00000000016F0EF0  Unknown               Unknown  Unknown
> pw.x               0000000000517B8C  realus_mp_real_sp         602 
> realus.f90
> pw.x               000000000050D056  realus_mp_addusfo        1284 
> realus.f90
> pw.x               0000000000AFB1F6  force_us_.L               113 
> force_us.f90
> pw.x               00000000006A3415  forces_                    90 
> forces.f90
> pw.x               00000000004081B8  run_pwscf_                129 
> run_pwscf.f90
> pw.x               0000000000407FBD  MAIN__                     30 
> pwscf.f90
> pw.x               0000000000407F1E  Unknown               Unknown  Unknown
> libc.so.6          00000034F221ED1D  Unknown               Unknown  Unknown
> pw.x               0000000000407E29  Unknown               Unknown  Unknown
> ---------------------------
> 
> 
> 'pw_vdw/vdw-ts.in' fails with the error message:
> ---------------------------
> forrtl: severe (408): fort: (2): Subscript #1 of the array UTSVDW has 
> value 5201 which is greater than the upper bound of 5200
> 
> Image              PC                Routine            Line 
> Source
> pw.x               00000000016F0EF0  Unknown               Unknown  Unknown
> pw.x               0000000000470436  v_of_rho_                  92 
> v_of_rho.f90
> pw.x               000000000080AE0B  potinit_                  227 
> potinit.f90
> pw.x               00000000006D98F8  init_run_                  99 
> init_run.f90
> pw.x               0000000000408111  run_pwscf_                 78 
> run_pwscf.f90
> pw.x               0000000000407FBD  MAIN__                     30 
> pwscf.f90
> pw.x               0000000000407F1E  Unknown               Unknown  Unknown
> libc.so.6          00000034F221ED1D  Unknown               Unknown  Unknown
> pw.x               0000000000407E29  Unknown               Unknown  Unknown
> ---------------------------
> 
> 
> 
> All messages are similar so they may have a common cause, but I'm unable 
> to tell why exactly. Any ideas?
> 
> 
> TIA,
> Fabricio
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--
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.org